NMPC 1654-β-sequiphelladrene (519764)
  -OEChem-12162313043D

 39 39  0     1  0  0  0  0  0999 V2000
    1.1636   -0.4282    0.8281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5094    0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0225   -1.3190   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.0306   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -1.0447    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.0014    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.9616    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    0.0282   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    0.4159   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.3710    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    0.8128   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    0.8146   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    0.4041    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.3510    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -0.9667   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7934    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.0808    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -1.1748   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -2.3778    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.5479   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.0602   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6763   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.3317    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.7666    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -2.4260    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.0150    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -2.5750   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.0019   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.4922   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    2.4243    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.8438   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.0942   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.8651   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    2.3385    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    1.4904    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.9501    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -0.8930   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -1.6260   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -1.4537    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
57
64
85
47
10
60
92
62
68
14
70
61
94
77
65
78
38
71
91
35
51
46
69
54
74
28
95
82
81
48
2
3
8
72
21
53
83
18
76
89
58
42
55
87
75
49
84
79
41
90
44
88
33
56
7
20
22
67
73
1
27
19
11
52
59
80
45
86
13
23
9
93
34
37
39
63
6
26
30
32
40
15
50
66
31
24
43
17
36
12
5
29
25
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 -0.3
13 -0.28
14 0.14
15 0.14
24 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.29
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 4 8 11 hydrophobe
6 1 3 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007EE5400000010

> <PUBCHEM_MMFF94_ENERGY>
21.3526

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18272654536877697185
10366900 7 18260260876411731185
10922049 32 18343865532647684263
11031198 65 18411978061948637630
11132069 177 17385724699266465031
11401426 45 9799695896008510813
124424 183 12679456499952154821
12592029 89 17418381280753049983
12815109 37 10519990365553130980
13380535 21 18260543446315205146
13549 16 15985104110914992693
13675066 3 16845565418285831571
14251752 14 16988289677303471820
14251764 18 17095237026470598280
14787075 74 15575006107955917220
14943859 89 17346595292056984743
15848700 24 11239995642091202954
17834072 33 18272362088633890343
17834072 8 14836405809196154333
18186145 218 18340196423427034077
19862831 5 15051734200517849230
20233049 118 16200145465578009169
20279233 1 11023825110487541172
20621476 91 15141539076671043745
20645476 183 17060049372014091295
20645477 56 17967528017334604308
20645477 70 18341616980262168198
21119208 17 16773796999995435572
22854114 59 17749106677769833485
23402539 116 18273210893729245324
23402655 69 18202001014576863144
23559900 14 14707760676513549347
25 1 18412821378677058202
347723 3 16773802480584649846
4047638 21 18187085049041443502
458136 41 18260830345645823611
4990 188 18059861666186655998
5104073 3 18407755941144591914
5283173 99 11239731729573915339
633830 44 18342454794904815727
6442390 28 17968100858139259986
76465 3 10159706763503694860
77779 3 18342455941650429975
81228 2 17608638741425333395
8272917 22 18059300842152771735
9882013 296 17167857565254584453

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.11
1.58
1.07
3.25
0.32
-0.18
-2.93
-0.09
0.01
0.3
0.37
-0.13
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.637

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
